CID 3008516

4-[2-(2-{[4-cyclopentyl-1-(2-hydroxy-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4,4-difluoro-butyrylamino)-ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C28H37F4N3O6
SMILES
CC(C)[C@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C3CCCC3)O
InChI
InChI=1S/C28H37F4N3O6/c1-14(2)24(36)27(39)35-13-17(15-5-3-4-6-15)11-22(35)26(38)34-21(12-23(31)32)25(37)33-8-7-18-19(29)9-16(28(40)41)10-20(18)30/h9-10,14-15,17,21-24,36H,3-8,11-13H2,1-2H3,(H,33,37)(H,34,38)(H,40,41)/t17-,21+,22-,24-/m1/s1
InChIKey
FEPBHYSQPFQKAU-KYFNRZMMSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-4-cyclopentyl-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.26184 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.26912 234.5
[M+Na]+ 610.25106 231.6
[M-H]- 586.25456 233.9
[M+NH4]+ 605.29566 236.8
[M+K]+ 626.22500 229.7
[M+H-H2O]+ 570.25910 224.0
[M+HCOO]- 632.26004 239.0
[M+CH3COO]- 646.27569 260.4
[M+Na-2H]- 608.23651 217.2
[M]+ 587.26129 226.0
[M]- 587.26239 226.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.